1-methyl-4-[3-(4-methylphenyl)sulfanylpropyl]piperazine;hydrochloride

C15H25ClN2S — CID 2992853

IUPAC1-methyl-4-[3-(4-methylphenyl)sulfanylpropyl]piperazine;hydrochloride
SMILESCc1ccc(SCCCN2CCN(C)CC2)cc1.Cl
InChIInChI=1S/C15H24N2S.ClH/c1-14-4-6-15(7-5-14)18-13-3-8-17-11-9-16(2)10-12-17;/h4-7H,3,8-13H2,1-2H3;1H
InChIKeyLOYCRJKPLRURSP-UHFFFAOYSA-N
MW300.90 g/mol
LogP3.15
Rot. Bonds5

About 1-methyl-4-[3-(4-methylphenyl)sulfanylpropyl]piperazine;hydrochloride

1-methyl-4-[3-(4-methylphenyl)sulfanylpropyl]piperazine;hydrochloride (PubChem CID 2992853) has the molecular formula C15H25ClN2S and a molecular weight of 300.90 g/mol. Its IUPAC name is 1-methyl-4-[3-(4-methylphenyl)sulfanylpropyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-methyl-4-[3-(4-methylphenyl)sulfanylpropyl]piperazine;hydrochloride
PubChem CID2992853
Molecular FormulaC15H25ClN2S
Molecular Weight300.90 g/mol
Exact Mass300.14
IUPAC Name1-methyl-4-[3-(4-methylphenyl)sulfanylpropyl]piperazine;hydrochloride
SMILESCc1ccc(SCCCN2CCN(C)CC2)cc1.Cl
InChIInChI=1S/C15H24N2S.ClH/c1-14-4-6-15(7-5-14)18-13-3-8-17-11-9-16(2)10-12-17;/h4-7H,3,8-13H2,1-2H3;1H
InChIKeyLOYCRJKPLRURSP-UHFFFAOYSA-N
XLogP3.15
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.90
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-(4-methylphenyl)sulfanylpropyl]piperazine;hydrochloride?
The IUPAC name of 1-methyl-4-[3-(4-methylphenyl)sulfanylpropyl]piperazine;hydrochloride (CID 2992853) is 1-methyl-4-[3-(4-methylphenyl)sulfanylpropyl]piperazine;hydrochloride.
What is the SMILES notation for 1-methyl-4-[3-(4-methylphenyl)sulfanylpropyl]piperazine;hydrochloride?
The canonical SMILES for 1-methyl-4-[3-(4-methylphenyl)sulfanylpropyl]piperazine;hydrochloride is Cc1ccc(SCCCN2CCN(C)CC2)cc1.Cl.
What is the InChIKey of 1-methyl-4-[3-(4-methylphenyl)sulfanylpropyl]piperazine;hydrochloride?
The InChIKey is LOYCRJKPLRURSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2S.ClH/c1-14-4-6-15(7-5-14)18-13-3-8-17-11-9-16(2)10-12-17;/h4-7H,3,8-13H2,1-2H3;1H.
What are the key properties of 1-methyl-4-[3-(4-methylphenyl)sulfanylpropyl]piperazine;hydrochloride?
1-methyl-4-[3-(4-methylphenyl)sulfanylpropyl]piperazine;hydrochloride has a molecular weight of 300.90 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-(4-methylphenyl)sulfanylpropyl]piperazine;hydrochloride is sourced from PubChem (CID 2992853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).